16 projects
matbench-genmetrics
Generative materials benchmarking metrics, inspired by CDVAE.
self-driving-lab-demo
Software and instructions for setting up and running an autonomous (self-driving) laboratory optics demo using dimmable RGB LEDs, a 10-channel spectrometer, a microcontroller, and an adaptive design algorithm.
matsci-opt-benchmarks
A collection of benchmarking problems and datasets for testing the performance of advanced optimization algorithms in the field of materials science and chemistry.
composition_based_feature_vector
Tool for quickly creating a composition-based feature vector.
mat_discover
Data-driven materials discovery based on composition or structure.
dist_matrix
Predict materials properties using only the composition information.
chem_wasserstein
A high performance mapping class to construct ElM2D plots from large datasets of inorganic compositions.
uncertainty-toolbox
Uncertainty Toolbox: a python toolbox for predictive uncertainty quantification, calibration, metrics, and visualization.
crabnet
Predict materials properties using only the composition information.
boppf
Bayesian optimization of particle packing fractions.
mp-time-split
Use Materials Project time-splits for generative modeling benchmarking.
xtal2png
Encode and decode crystal structures via portable networks graphics (PNG) files.
axforchemistry
Bayesian optimization of formulations via Adaptive Experimentation (Ax) platform.
vickers_hardness
Predicting load dependent Vickers hardness based on chemical composition.
amdnet
Structure motif-centric learning framework for inorganic crystalline systems.
top_sgbaird_mwe
Minimal working example for conda-smithy submodule error https://github.com/conda-forge/conda-smithy/issues/1516.
